Mrv1572004251600212D          

 67 66  0  0  1  0            999 V2000
   -0.2939    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9141    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5163    0.7566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6441    0.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1842   -0.1788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9141   -0.9584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5964   -0.1788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1365    0.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1040   -1.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7863   -0.0229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9467    0.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -0.4907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5639    1.6921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564    1.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9943   -0.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542   -1.5820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665   -0.9584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    1.2244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8340   -1.8939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167   -0.4907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.9125    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8340    0.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462   -0.6466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876    0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376    0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126    0.9093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1501    0.1949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7376   -0.5196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1501   -1.2341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4501    0.1949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8626    0.9093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9751   -1.2341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6251    0.1949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6876    0.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -0.5196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9751    1.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126    0.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6251    1.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9126   -0.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7376   -1.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8626   -0.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4501    1.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3876   -1.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1001    1.6238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1001    0.1949    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9751    0.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2126   -0.5196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0268    1.5362    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   -0.0238    0.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7243   -0.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3741   -0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    0.6007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066   -0.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6441   -1.7379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0564   -0.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2939   -1.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001    0.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251    0.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3251   -1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376    0.9093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2751    0.1949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5626   -1.9486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0376   -0.5196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8001   -1.2341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  1  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  6  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
  3 15  1  6  0  0  0
  5 16  1  1  0  0  0
  6 17  1  6  0  0  0
  7 18  1  6  0  0  0
  8 19  1  6  0  0  0
  9 20  1  6  0  0  0
 21 11  2  0  0  0  0
 22 11  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 10 24  1  6  0  0  0
 12 24  1  1  0  0  0
 27 25  1  0  0  0  0
 28 26  1  1  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 32 31  1  0  0  0  0
 33 30  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 32  1  0  0  0  0
 36 33  1  0  0  0  0
 37 25  1  0  0  0  0
 38 26  1  0  0  0  0
 27 39  1  6  0  0  0
 29 40  1  1  0  0  0
 30 41  1  6  0  0  0
 31 42  1  6  0  0  0
 32 43  1  6  0  0  0
 33 44  1  6  0  0  0
 45 35  2  0  0  0  0
 46 35  1  0  0  0  0
 47 28  1  0  0  0  0
 47 36  1  0  0  0  0
 34 48  1  6  0  0  0
 36 48  1  1  0  0  0
  3 50  1  6  0  0  0
  4 51  1  6  0  0  0
  5 52  1  6  0  0  0
  6 53  1  6  0  0  0
  7 54  1  6  0  0  0
  8 55  1  6  0  0  0
  9 56  1  1  0  0  0
 10 57  1  1  0  0  0
 12 58  1  6  0  0  0
 27 59  1  6  0  0  0
 28 60  1  6  0  0  0
 29 61  1  6  0  0  0
 30 62  1  6  0  0  0
 31 63  1  6  0  0  0
 32 64  1  6  0  0  0
 33 65  1  1  0  0  0
 34 66  1  1  0  0  0
 36 67  1  6  0  0  0
M  CHG  3  22  -1  46  -1  49   2
M  END
> <DATABASE_ID>
CHEM004955

> <DATABASE_NAME>
chemdb

> <SMILES>
[Ca++].[H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O.[H][C@@](O)(CO)[C@@]([H])(O[C@]1([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/2C12H22O12.Ca/c2*13-1-3(15)10(7(18)8(19)11(21)22)24-12-9(20)6(17)5(16)4(2-14)23-12;/h2*3-10,12-20H,1-2H2,(H,21,22);/q;;+2/p-2/t2*3-,4-,5+,6+,7-,8-,9-,10-,12+;/m11./s1

> <INCHI_KEY>
RHEMCSSAABKPLI-SQCCMBKESA-L

> <FORMULA>
C24H42CaO24

> <MOLECULAR_WEIGHT>
754.654

> <EXACT_MASS>
754.1691931

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
31.635087504868217

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
calcium bis((2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate)

> <ALOGPS_LOGP>
-2.47

> <JCHEM_LOGP>
-5.180579956333334

> <ALOGPS_LOGS>
-1.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.102947959919355

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.26137048997941

> <JCHEM_PKA_STRONGEST_BASIC>
-3.52479610734792

> <JCHEM_POLAR_SURFACE_AREA>
220.42999999999998

> <JCHEM_REFRACTIVITY>
81.5214

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
calcium bis((2R,3R,4R,5R)-2,3,5,6-tetrahydroxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanoate)

> <JCHEM_VEBER_RULE>
0

> <NAME>
CALCIUM LACTOBIONATE

> <CAS>
5001-51-4

$$$$